(4S,4aS,5aR,12aS)-7-chloro-4-(dimethylamino)-10,12a-dihydroxy-8-[2-[methyl(2-methylpropyl)amino]propan-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C29H38ClN3O7 — CID 123870194

About (4S,4aS,5aR,12aS)-7-chloro-4-(dimethylamino)-10,12a-dihydroxy-8-[2-[methyl(2-methylpropyl)amino]propan-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-7-chloro-4-(dimethylamino)-10,12a-dihydroxy-8-[2-[methyl(2-methylpropyl)amino]propan-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 123870194) has the molecular formula C29H38ClN3O7 and a molecular weight of 576.09 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-7-chloro-4-(dimethylamino)-10,12a-dihydroxy-8-[2-[methyl(2-methylpropyl)amino]propan-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aS)-7-chloro-4-(dimethylamino)-10,12a-dihydroxy-8-[2-[methyl(2-methylpropyl)amino]propan-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 123870194
• Molecular Formula: C29H38ClN3O7
• Molecular Weight: 576.09 g/mol
• Exact Mass: 575.24
• IUPAC Name: (4S,4aS,5aR,12aS)-7-chloro-4-(dimethylamino)-10,12a-dihydroxy-8-[2-[methyl(2-methylpropyl)amino]propan-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CC(C)CN(C)C(C)(C)c1cc(O)c2c(c1Cl)C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
• InChI: InChI=1S/C29H38ClN3O7/c1-12(2)11-33(7)28(3,4)15-10-17(34)19-14(21(15)30)8-13-9-16-22(32(5)6)24(36)20(27(31)39)26(38)29(16,40)25(37)18(13)23(19)35/h10,12-13,16,18,20,22,34,40H,8-9,11H2,1-7H3,(H2,31,39)/t13-,16-,18?,20?,22-,29-/m0/s1
• InChIKey: NNBZEPYDEOXXGE-BPOHCMLOSA-N
• XLogP: 1.34
• TPSA: 158.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.09
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-7-chloro-4-(dimethylamino)-10,12a-dihydroxy-8-[2-[methyl(2-methylpropyl)amino]propan-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aS)-7-chloro-4-(dimethylamino)-10,12a-dihydroxy-8-[2-[methyl(2-methylpropyl)amino]propan-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 123870194) is (4S,4aS,5aR,12aS)-7-chloro-4-(dimethylamino)-10,12a-dihydroxy-8-[2-[methyl(2-methylpropyl)amino]propan-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aS)-7-chloro-4-(dimethylamino)-10,12a-dihydroxy-8-[2-[methyl(2-methylpropyl)amino]propan-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aS)-7-chloro-4-(dimethylamino)-10,12a-dihydroxy-8-[2-[methyl(2-methylpropyl)amino]propan-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CC(C)CN(C)C(C)(C)c1cc(O)c2c(c1Cl)C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O.

What is the InChIKey of (4S,4aS,5aR,12aS)-7-chloro-4-(dimethylamino)-10,12a-dihydroxy-8-[2-[methyl(2-methylpropyl)amino]propan-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is NNBZEPYDEOXXGE-BPOHCMLOSA-N. The full InChI is InChI=1S/C29H38ClN3O7/c1-12(2)11-33(7)28(3,4)15-10-17(34)19-14(21(15)30)8-13-9-16-22(32(5)6)24(36)20(27(31)39)26(38)29(16,40)25(37)18(13)23(19)35/h10,12-13,16,18,20,22,34,40H,8-9,11H2,1-7H3,(H2,31,39)/t13-,16-,18?,20?,22-,29-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aS)-7-chloro-4-(dimethylamino)-10,12a-dihydroxy-8-[2-[methyl(2-methylpropyl)amino]propan-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4S,4aS,5aR,12aS)-7-chloro-4-(dimethylamino)-10,12a-dihydroxy-8-[2-[methyl(2-methylpropyl)amino]propan-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 576.09 g/mol, XLogP of 1.34, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aS)-7-chloro-4-(dimethylamino)-10,12a-dihydroxy-8-[2-[methyl(2-methylpropyl)amino]propan-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 123870194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).